N'-[4-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C26H33N3S — CID 71250701

IUPACN'-[4-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(C)(C)C)cc3)cs2)cc1C
InChIInChI=1S/C26H33N3S/c1-8-29(7)17-27-23-14-18(2)21(13-19(23)3)15-25-28-24(16-30-25)20-9-11-22(12-10-20)26(4,5)6/h9-14,16-17H,8,15H2,1-7H3/b27-17+
InChIKeyKJOWJDYDOJAJDK-WPWMEQJKSA-N
MW419.64 g/mol
LogP6.93
Rot. Bonds6

About N'-[4-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 71250701) has the molecular formula C26H33N3S and a molecular weight of 419.64 g/mol. Its IUPAC name is N'-[4-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID71250701
Molecular FormulaC26H33N3S
Molecular Weight419.64 g/mol
Exact Mass419.24
IUPAC NameN'-[4-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(C)(C)C)cc3)cs2)cc1C
InChIInChI=1S/C26H33N3S/c1-8-29(7)17-27-23-14-18(2)21(13-19(23)3)15-25-28-24(16-30-25)20-9-11-22(12-10-20)26(4,5)6/h9-14,16-17H,8,15H2,1-7H3/b27-17+
InChIKeyKJOWJDYDOJAJDK-WPWMEQJKSA-N
XLogP6.93
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.64
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 71250701) is N'-[4-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(C)(C)C)cc3)cs2)cc1C.
What is the InChIKey of N'-[4-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is KJOWJDYDOJAJDK-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H33N3S/c1-8-29(7)17-27-23-14-18(2)21(13-19(23)3)15-25-28-24(16-30-25)20-9-11-22(12-10-20)26(4,5)6/h9-14,16-17H,8,15H2,1-7H3/b27-17+.
What are the key properties of N'-[4-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 419.64 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 71250701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).